MMsINC Database Search


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MMsINC code: MMs01243148

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C(C)C)C

InChI:

InChI=1/C10H14N4O2/c1-5(2)7-11-6-8(12-7)13(3)10(16)14(4)9(6)15/h5H,1-4H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.5683 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.19015	SlogP: 1.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0705312	Sterimol/B1: 2.02622	Sterimol/B2: 4.3365	Sterimol/B3: 4.67807
Sterimol/B4: 4.78049	Sterimol/L: 12.6277

Surface and Volume Properties
Accessible surface: 428.934	Positive charged surface: 322.305	Negative charged surface: 106.629	Volume: 207.125
Hydrophobic surface: 273.782	Hydrophilic surface: 155.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.